(2S)-2-acetamido-N-[[(2R)-5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylsulfanylbutanamide

C22H28N4O3S — CID 42372819

IUPAC(2S)-2-acetamido-N-[[(2R)-5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](NC(C)=O)C(=O)NC[C@H]1Cc2cc(-c3nc(C)cnc3C)ccc2O1
InChIInChI=1S/C22H28N4O3S/c1-13-11-23-14(2)21(25-13)16-5-6-20-17(9-16)10-18(29-20)12-24-22(28)19(7-8-30-4)26-15(3)27/h5-6,9,11,18-19H,7-8,10,12H2,1-4H3,(H,24,28)(H,26,27)/t18-,19+/m1/s1
InChIKeyMEZRRJQCJAYFHT-MOPGFXCFSA-N
MW428.56 g/mol
LogP2.44
Rot. Bonds8

About (2S)-2-acetamido-N-[[(2R)-5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylsulfanylbutanamide

(2S)-2-acetamido-N-[[(2R)-5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylsulfanylbutanamide (PubChem CID 42372819) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[[(2R)-5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[[(2R)-5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylsulfanylbutanamide
PubChem CID42372819
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name(2S)-2-acetamido-N-[[(2R)-5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](NC(C)=O)C(=O)NC[C@H]1Cc2cc(-c3nc(C)cnc3C)ccc2O1
InChIInChI=1S/C22H28N4O3S/c1-13-11-23-14(2)21(25-13)16-5-6-20-17(9-16)10-18(29-20)12-24-22(28)19(7-8-30-4)26-15(3)27/h5-6,9,11,18-19H,7-8,10,12H2,1-4H3,(H,24,28)(H,26,27)/t18-,19+/m1/s1
InChIKeyMEZRRJQCJAYFHT-MOPGFXCFSA-N
XLogP2.44
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-acetamido-N-[[(2R)-5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylsulfanylbutanamide with MolForge

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Related Compounds

N-[[(2R)-5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide
CID 42190190
N-[[(2S)-5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]furan-3-carboxamide
CID 42461633
N-[[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]quinoline-2-carboxamide
CID 45180650
2-(4-chlorophenoxy)-N-[[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 45202295
N-[[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 45244803
N-[[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylquinoline-4-carboxamide
CID 45166172
2-(cyclohexen-1-yl)-N-[[(2R)-5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 42538480
N-[[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methoxypyridine-3-carboxamide
CID 45180649
N-[[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methyl-3-propylpyrazole-5-carboxamide
CID 45184171
3-(3,4-dimethoxyphenyl)-N-[[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 45191075
N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylsulfanylpropanamide
CID 45204492
N-[[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 126463398

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[[(2R)-5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-acetamido-N-[[(2R)-5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylsulfanylbutanamide (CID 42372819) is (2S)-2-acetamido-N-[[(2R)-5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[[(2R)-5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-acetamido-N-[[(2R)-5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylsulfanylbutanamide is CSCC[C@H](NC(C)=O)C(=O)NC[C@H]1Cc2cc(-c3nc(C)cnc3C)ccc2O1.
What is the InChIKey of (2S)-2-acetamido-N-[[(2R)-5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylsulfanylbutanamide?
The InChIKey is MEZRRJQCJAYFHT-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-13-11-23-14(2)21(25-13)16-5-6-20-17(9-16)10-18(29-20)12-24-22(28)19(7-8-30-4)26-15(3)27/h5-6,9,11,18-19H,7-8,10,12H2,1-4H3,(H,24,28)(H,26,27)/t18-,19+/m1/s1.
What are the key properties of (2S)-2-acetamido-N-[[(2R)-5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylsulfanylbutanamide?
(2S)-2-acetamido-N-[[(2R)-5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylsulfanylbutanamide has a molecular weight of 428.56 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[[(2R)-5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 42372819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).